Machine Learning Papers

Technology computer-aided design (TCAD) semiconductor device simulation is fundamentally constrained by the high computational cost of iteratively solving coupled drift-diffusion equations. Existing ML surrogates either reduce internal physics to macroscopic scalar regressions, or rely on single-step mappings that lack the iterative refinement required to resolve stiff, coupled fields. To address this, we introduce PCGD, a Physics-Guided Conditional Graph Diffusion framework operating natively on unstructured TCAD meshes to predict coupled electrostatic and carrier density fields. PCGD employs a Condition-Aware MeshGraphNet denoiser that explicitly injects boundary conditions and device structure context via global cross-attention. By augmenting data-driven denoising with a physics-guided hybrid objective that integrates exponent-free quasi-Fermi gradient matching with noise-aware PDE residuals, PCGD progressively enforce physical constraints in the iterative diffusion trajectory. This strategy successfully bypasses the numerical instabilities typical of stiff drift-diffusion equations. Evaluated on a challenging mixed PN/MOS benchmark, PCGD significantly outperforms deterministic one-step regression (1.207% error) and local diffusion (1.585% error) baselines by achieving a sub-percent mean relative field error of 0.835%, while concurrently reducing maximum PDE residual errors by nearly three orders of magnitude compared to pure diffusion. It also transfers robustly to unseen SOI topologies (0.815% error) via LoRA adaptation, using 5.30$\times$ less data and 14.34$\times$ fewer parameters than full fine-tuning. Ultimately, PCGD bridges the computational efficiency of generative surrogates with the rigorous physical fidelity of traditional TCAD, unlocking highly scalable, field-level analysis for robust device engineering.

Diffusion Language Models (DLMs) are typically trained under fixed context structures, restricting denoising to predetermined token subsets. This creates a mismatch between training and inference, where models must operate over arbitrary configurations, leading to degradation off the training grid. We propose Adaptive Block Diffusion (ABD), which resolves this mismatch by optimizing denoising risk over a distribution of prefix-window configurations. By treating the configuration as a stochastic variable, ABD trains a single model over the full configuration space without architectural changes. We show that generalization across decoding strategies is governed by the support of the training distribution, and that ABD guarantees denoising optimality for any inference policy whose configurations are covered during training. Empirically, ABD exhibits structural invariance across decoding scales, avoiding off-grid collapse and recovering a monotonic relationship between block size and perplexity, while matching or outperforming fixed-block specialists at their target scales.

Diffusion and continuous-flow generative models achieve high-quality generation, and their deterministic sampling can be formulated as solving learned ODE dynamics. However, accurate ODE discretization often requires many steps, making efficient few-step generation a key challenge. Among acceleration strategies, reflow-based distillation simplifies teacher ODE trajectories so that a student model can approximate the teacher transport with fewer steps. We identify a theoretical limitation of this paradigm, namely that trajectory matching can under-determine the distribution induced by the student model. In particular, two student models can attain the same trajectory-matching loss while inducing different endpoint marginal distributions, which may lead to different generation quality. To address this limitation, we introduce a marginal-alignment regularizer that penalizes the discrepancy between the student-induced marginal and the corresponding teacher marginal at the endpoint of each distillation interval. The regularizer is computed by tracking log-density changes along the ODE induced by the student model and evaluating scores from the frozen teacher model, without requiring auxiliary trainable networks or adversarial optimization. The resulting framework applies uniformly to the reflow family, including vanilla reflow and piecewise reflow. We further prove a telescoping total-variation bound showing that local marginal alignment controls the final-time discrepancy between the student-induced and teacher-induced distributions. Experiments on benchmark backbones demonstrate the effectiveness of the proposed method for few-step generation.

World models for language agents come in two useful forms. An agent-based world model calls an LLM API and reasons flexibly in language, but its errors appear as hallucinated state changes that are hard to score with ordinary regression losses. A parameterized world model is a trained transition predictor; its errors are easier to measure with quantities such as NodeMSE, delta accuracy, and validity accuracy, but it is usually weaker as a standalone planner. We compare these two families on four graph-structured planning benchmarks and introduce operational hallucination metrics for the agent-based case. The comparison motivates \textbf{Grounded Iterative Language Planning} (GILP), which trains only a small parameterized backbone and combines it with API-based agent reasoning. The backbone supplies valid actions, predicted state deltas, risk, and value; the LLM drafts an action and imagined delta; and a consistency gate asks for revision when the two disagree. On real GPT-4o-mini calls, GILP reduces hallucinated-state rate from 0.176 to 0.035. In calibrated simulator ablations, it raises success from 0.668 to 0.838 while adding only ~22% extra LLM calls.

Understanding how performance scales jointly with model size and data is a central problem in modern machine learning. Existing theoretical works on scaling laws typically describe generalization as a function of data or compute, often in fixed-feature or infinite-width regimes and for online SGD. Here, we instead study how generalization scales with the number of trainable parameters and the number of samples in a feature-learning model. We analyze $\ell_2$-regularized empirical test error minimization in a quadratic two-layer network in a finite-sample setting with structured data. This setting allows for an explicit characterization of the generalization error as a function of the number of samples, model width, and regularization. Our results reveal a phase diagram with distinct scaling regimes as the number of parameters varies. In particular, the generalization error follows data-dependent power laws controlled by the spectral structure of the target. We further characterize the transitions between regimes, including the onset of interpolation, and their impact on generalization.

AI-assisted vulnerability discovery has proven effective for bug classes like memory safety, where instrumentation confirms memory violations and efficiently filters false positives. Many dangerous vulnerability classes, such as cryptographic misuse, however, lack any comparable instrumentation. In this work, we present Chai, an AI-based system that discovers and validates cryptographic misuse vulnerabilities through naturally occurring signals. To achieve this, Chai rethinks the classical technique of differential testing by leveraging AI to 1) improve precision for detecting real security issues in libraries, and 2) repurpose commonly overlooked discrepancies as leads for tangible vulnerabilities in downstream applications. In doing so, Chai inverts the prevailing paradigm of AI vulnerability discovery: instead of auditing one codebase for many flaws, it catalogs flaws at the library level and propagates them across a cryptographic dependency graph, delivering compounding efficiency gains. We evaluate Chai across X.509, JWT, and SAML libraries. Chai discovered a previously unknown critical vulnerability in an SSL library that powers billions of devices, along with security bugs in one library behind a major web browser and another in major Linux distributions. In total, these techniques surfaced over 100 vulnerabilities.

Large language models can serve as capable long-horizon agents, but their out-of-distribution (OOD) generalization remains weak. We identify a key source of this failure as task insensitivity: when faced with similar but distinct tasks, models might apply patterns learned during training and fail to solve the task at hand. We show that models often continue with actions aligned with the original task even when the instruction is semantically corrupted and cannot be directly answered. We further find that, when we replace the task description in a trained prompt with another similar but distinct task, the model may still output the same action. This behavior is accompanied by a consistent training-time attention drift away from task tokens and toward local observations, suggesting an optimization bias toward shortcuts. To mitigate this problem, we propose Task-Perturbed NLL Optimization, a lightweight contrastive regularizer that explicitly encourages action dependence on the task instruction. Extensive evaluations show that our intervention improves task sensitivity and OOD generalization while preserving more stable attention to task tokens.

Efficient sampling of molecular systems at thermodynamic equilibrium is a hallmark challenge in statistical physics. This challenge has driven the development of Boltzmann Generators (BGs), which allow rapid generation of uncorrelated equilibrium samples by combining a generative model with exact likelihoods and an importance sampling correction. However, modern BGs predominantly rely on normalizing flows (NFs), which either suffer from limited expressivity due to strict invertibility constraints (discrete time) or computationally expensive likelihoods (continuous time). In this paper, we propose Autoregressive Boltzmann Generators (ArBG) -- a novel autoregressive modelling framework -- that overcomes these limitations by departing from the flow-based BG paradigm. ArBG circumvents the topological constraints of flows and enables sequential inference-time interventions, while offering enhanced scalability by leveraging architectures effective in Large Language Models. We empirically demonstrate that ArBG leads to significant improvements over flow-based models across all benchmarks, but particularly in larger peptide systems such as the 10-residue Chignolin. Furthermore, we introduce Robin, a 132 million parameter transferable model trained with the ArBG framework which improves over the previous state-of-the-art, reducing the zero-shot energy error, E-W$_2$, on 8-residue systems by over 60$\%$. The code can be found at the following link: https://github.com/danyalrehman/autobg.

A central goal of safety research is determining whether a model is misaligned. Prior work has largely focused on detecting concerning behavior. But behavior alone does not establish misalignment: a concerning action can arise from benign causes such as confusion. This motivates model forensics: investigating whether the action was driven by malign intent. In this paper, we propose a baseline protocol for model forensics consisting of two steps, iterated as needed. First, we read the chain of thought (CoT) to generate hypotheses about what drives model behavior. Second, we make edits to the prompt or environment to test these hypotheses. While the CoT is not always faithful, it is a rich source of unsupervised insight that can guide the collection of more rigorous evidence. To evaluate our protocol, we create a suite of six agentic environments where models exhibit concerning behavior, and apply it to each. We establish that Kimi K2 Thinking takes shortcuts due to a genuine disposition towards low-effort actions, by showing this hypothesis successfully predicts its behavior. Through counterfactual experiments, we show DeepSeek R1 deceives out of a desire to be consistent with a previous instance of itself. Our methods nonetheless leave significant room for refinement. For example, when we test whether Kimi K2 Thinking believes it is violating user intent, we find no evidence of such a belief, but without positive controls we cannot confirm our tests would detect it. Overall, we find our simple protocol provides a strong baseline that we hope future work will improve upon. More broadly, our work is a concrete step in developing the growing field of model forensics.

On-policy self-distillation achieves strong pass@1 accuracy by using a single model as both teacher and student, with the teacher conditioned on a correct demonstration to provide dense token-level feedback. We show that this could come at a hidden cost: rollout diversity decreases and pass@k curves flatten (i.e., generating more rollouts fails to improve accuracy). We trace this to compounding biases in the design of self-distillation with sampled demonstrations. The teacher scores each student rollout while conditioned on a sampled correct rollout, channeling its feedback through the model's own biases. We theoretically analyze the optimal self-distillation policy and show that it tilts the base distribution by a pointwise conditional mutual information score between the student's rollout and the correct rollout used as context. Unlike the ideal optimal on-policy reinforcement learning (RL), which preserves probability ratios among equally correct rollouts, self-distillation can amplify existing probability gaps, concentrating mass on already-dominant modes. On a controlled graph path-finding task and science question-answering benchmarks, self-distilled models match or exceed RL on average performance but exhibit substantially lower functional and semantic diversity, failing on out-of-distribution settings that require diverse strategies.

Retrieval-augmented generation (RAG) enhances LLMs by incorporating external knowledge to support response generation. However, conflicts between retrieved context and parametric knowledge have emerged as a critical challenge in RAG systems. To mitigate such conflicts, numerous studies have attempted to identify and edit knowledge-related internal neurons, aiming to improve the ability of LLMs to rely on contextual evidence during generation. However, these neuron-level approaches may introduce unintended cascading effects that compromise the general capabilities of LLMs, as the modified neurons are often entangled with broader model behaviors and functionalities. In this paper, we introduce SHIFT, a novel framework that reformulates neuron-level modification as learnable gate modulation, allowing LLMs to adaptively regulate internal activations for knowledge conflict resolution. Technically, our SHIFT equips LLMs with a lightweight gate module and optimizes fewer than 0.01% trainable parameters while keeping the backbone model frozen. During generation, the gate module adjusts the model's internal representations to adaptively leverage contextual and parametric knowledge. Extensive experiments on six datasets validate the effectiveness of our SHIFT in comparison with various competing baselines. All datasets and code are available at https://github.com/OpenBMB/SHIFT.

Standard benchmarks for multimodal large language models (MLLMs) score each item on one canonical ordering and miss whether order-irrelevant shuffling changes the answer, a baseline reliability property called for by emerging AI evaluation guidelines. We introduce Facet-Probe, a five-facet audit (option, evidence-chunk, document-rank, image-set, and mixed-modality ordering) of 18 frontier and open-weight MLLMs. A Bayesian item-response model separates ordering noise from per-facet bias, and a same-ordering control estimates the decoder-stochastic floor for observed flips. We find that none of the 18 MLLMs we audit are order-invariant: screened per-facet panel-mean flip rates span 24-50%. A Gemini same-ordering control at temperature 0 estimates a substantial ordering excess over a same-input decoder-noise floor in verified cells. Capability predicts but does not eliminate flips; the best model still flips on 13.4% of trials. In our Gemini mitigation tests, training-free prompt changes are modality-conditional and do not transfer from text to visual reasoning. These results suggest that prompt-level mitigation alone is unlikely to provide general order robustness, motivating future work on training-time and architectural approaches. We propose cross-ordering flip rate as a standard reporting axis for MLLMs.